7OGI

Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-06
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96545
Spacegroup name	P 41 21 2
Unit cell lengths	56.735, 56.735, 87.305
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.570 - 1.010
R-factor	0.1353
Rwork	0.135
R-free	0.14350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7NHB
RMSD bond length	0.006
RMSD bond angle	1.016
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.570	1.046
High resolution limit [Å]	1.010	1.010
Number of reflections	71086	4404
<I/σ(I)>	16.81
Completeness [%]	94.4
Redundancy	6.2
CC(1/2)	0.999	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	15 % PEG 3350, 0.1M K2HPO4